(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid

C18H14ClNO3 — CID 671075

IUPAC(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c19-15-11-5-4-10-14(15)17(21)20-16(18(22)23)12-6-9-13-7-2-1-3-8-13/h1-12H,(H,20,21)(H,22,23)/b9-6+,16-12+
InChIKeyRUCMMHPMQNEQJK-LVEAOLTQSA-N
MW327.77 g/mol
LogP3.75
Rot. Bonds5

About (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid

(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid (PubChem CID 671075) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid
PubChem CID671075
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClNO3/c19-15-11-5-4-10-14(15)17(21)20-16(18(22)23)12-6-9-13-7-2-1-3-8-13/h1-12H,(H,20,21)(H,22,23)/b9-6+,16-12+
InChIKeyRUCMMHPMQNEQJK-LVEAOLTQSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid (CID 671075) is (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid is O=C(O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid?
The InChIKey is RUCMMHPMQNEQJK-LVEAOLTQSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-15-11-5-4-10-14(15)17(21)20-16(18(22)23)12-6-9-13-7-2-1-3-8-13/h1-12H,(H,20,21)(H,22,23)/b9-6+,16-12+.
What are the key properties of (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid?
(2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid has a molecular weight of 327.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[(2-chlorobenzoyl)amino]-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 671075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).